4-N,20-N-bis(2-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine

C72H50N2O3 — CID 90263201

IUPAC4-N,20-N-bis(2-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine
SMILESCc1ccccc1-c1cccc2c1oc1c(N(c3ccccc3C)c3cc4c5cc(N(c6ccccc6C)c6cccc7c6oc6c(-c8ccccc8C)cccc67)c6ccccc6c5oc4c4ccccc34)cccc12
InChIInChI=1S/C72H50N2O3/c1-43-21-5-9-25-47(43)51-31-17-33-55-57-35-19-39-63(71(57)76-67(51)55)73(61-37-15-7-23-45(61)3)65-41-59-60-42-66(50-28-12-14-30-54(50)70(60)75-69(59)53-29-13-11-27-49(53)65)74(62-38-16-8-24-46(62)4)64-40-20-36-58-56-34-18-32-52(68(56)77-72(58)64)48-26-10-6-22-44(48)2/h5-42H,1-4H3
InChIKeyYKPQYJPYGJWJPW-UHFFFAOYSA-N
MW991.20 g/mol
LogP21.20
Rot. Bonds8

About 4-N,20-N-bis(2-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine

4-N,20-N-bis(2-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine (PubChem CID 90263201) has the molecular formula C72H50N2O3 and a molecular weight of 991.20 g/mol. Its IUPAC name is 4-N,20-N-bis(2-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine.

Molecular Properties

Compound Name4-N,20-N-bis(2-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine
PubChem CID90263201
Molecular FormulaC72H50N2O3
Molecular Weight991.20 g/mol
Exact Mass990.38
IUPAC Name4-N,20-N-bis(2-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine
SMILESCc1ccccc1-c1cccc2c1oc1c(N(c3ccccc3C)c3cc4c5cc(N(c6ccccc6C)c6cccc7c6oc6c(-c8ccccc8C)cccc67)c6ccccc6c5oc4c4ccccc34)cccc12
InChIInChI=1S/C72H50N2O3/c1-43-21-5-9-25-47(43)51-31-17-33-55-57-35-19-39-63(71(57)76-67(51)55)73(61-37-15-7-23-45(61)3)65-41-59-60-42-66(50-28-12-14-30-54(50)70(60)75-69(59)53-29-13-11-27-49(53)65)74(62-38-16-8-24-46(62)4)64-40-20-36-58-56-34-18-32-52(68(56)77-72(58)64)48-26-10-6-22-44(48)2/h5-42H,1-4H3
InChIKeyYKPQYJPYGJWJPW-UHFFFAOYSA-N
XLogP21.20
TPSA45.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.20
LogP ≤ 521.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-N,20-N-bis(2-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine with MolForge

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Related Compounds

20-N-[6-[2-methyl-3-[2-methyl-3-[6-(2-methyl-N-[20-(2-methyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]anilino)dibenzofuran-4-yl]phenyl]phenyl]dibenzofuran-4-yl]-4-N-[6-(2-methylphenyl)dibenzofuran-4-yl]-4-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine
CID 167304320
4-N,20-N-bis(2,5-dimethylphenyl)-4-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine
CID 90263154
4-N,20-N-bis(6-phenyldibenzofuran-4-yl)-4-N,20-N-bis(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine
CID 90263159
4-N,20-N-bis(3-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis(4-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-4-N,20-N-bis(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-4-N,20-N-bis(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine
CID 159818822
9-N,15-N-bis(2,5-dimethylphenyl)-9-N,15-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12,12-diphenylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 90140097
9-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-9-N,20-N-bis(2-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine
CID 90263039
1-N,6-N-bis(2-methylphenyl)-1-N,6-N-bis(6-phenyldibenzofuran-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 144583526
4-N,20-N-bis(2,5-dimethylphenyl)-4-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis(3,5-dimethylphenyl)-4-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis(3-methylphenyl)-4-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis(4-methylphenyl)-4-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine
CID 159788251
4-N,20-N-di(dibenzofuran-4-yl)-4-N,20-N-bis(2-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-di(dibenzofuran-4-yl)-4-N,20-N-bis(3-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-di(dibenzofuran-4-yl)-4-N,20-N-bis(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-di(dibenzofuran-4-yl)-4-N,20-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-di(dibenzofuran-4-yl)-4-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine
CID 159039636
9-N,15-N-bis(6-tert-butyldibenzofuran-4-yl)-9-N,15-N-bis(2-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 90263285
4-N,20-N-bis(2-methylphenyl)-4-N,20-N-bis(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis(3-methylphenyl)-4-N,20-N-bis(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis(3-methylphenyl)-4-N,20-N-bis(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis(3-methylphenyl)-4-N,20-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis(4-methylphenyl)-4-N,20-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine
CID 161424945
2-(N-[3,8-dicyclopentyl-6-(2-methyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-2-methylanilino)-6-[3-(2-methylphenyl)phenyl]phenol
CID 129133511

Frequently Asked Questions

What is the IUPAC name of 4-N,20-N-bis(2-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine?
The IUPAC name of 4-N,20-N-bis(2-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine (CID 90263201) is 4-N,20-N-bis(2-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine.
What is the SMILES notation for 4-N,20-N-bis(2-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine?
The canonical SMILES for 4-N,20-N-bis(2-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine is Cc1ccccc1-c1cccc2c1oc1c(N(c3ccccc3C)c3cc4c5cc(N(c6ccccc6C)c6cccc7c6oc6c(-c8ccccc8C)cccc67)c6ccccc6c5oc4c4ccccc34)cccc12.
What is the InChIKey of 4-N,20-N-bis(2-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine?
The InChIKey is YKPQYJPYGJWJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H50N2O3/c1-43-21-5-9-25-47(43)51-31-17-33-55-57-35-19-39-63(71(57)76-67(51)55)73(61-37-15-7-23-45(61)3)65-41-59-60-42-66(50-28-12-14-30-54(50)70(60)75-69(59)53-29-13-11-27-49(53)65)74(62-38-16-8-24-46(62)4)64-40-20-36-58-56-34-18-32-52(68(56)77-72(58)64)48-26-10-6-22-44(48)2/h5-42H,1-4H3.
What are the key properties of 4-N,20-N-bis(2-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine?
4-N,20-N-bis(2-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine has a molecular weight of 991.20 g/mol, XLogP of 21.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,20-N-bis(2-methylphenyl)-4-N,20-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine is sourced from PubChem (CID 90263201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).